
 CHEMBL301618

 76 80  0  0  0  0  0  0  0  0999 V2000
    0.6439    0.6882    0.3370 C   0  0  0  0  0
   -0.8855    0.7403    0.4149 C   0  0  0  0  0
   -1.6091   -0.1547   -0.6378 C   0  0  0  0  0
   -0.9585   -1.5783   -0.5598 C   0  0  0  0  0
    0.5737   -1.5918   -0.5826 C   0  0  0  0  0
    1.2050   -0.7348    0.5351 C   0  0  0  0  0
    0.9936   -1.2788    1.9119 N   0  0  0  0  0
    1.5889   -0.3858    2.9297 C   0  0  0  0  0
    1.4638   -0.9294    4.3556 C   0  0  0  0  0
    2.1296   -2.3067    4.5083 C   0  0  0  0  0
    1.4464   -3.2067    3.4631 C   0  0  0  0  0
    1.5557   -2.6398    2.0433 C   0  0  0  0  0
    3.6649   -2.3145    4.4920 C   0  0  0  0  0
    4.4150   -1.1919    4.8956 C   0  0  0  0  0
    5.8133   -1.2234    4.9380 C   0  0  0  0  0
    6.4839   -2.3854    4.5939 C   0  0  0  0  0
    5.7810   -3.5178    4.2158 C   0  0  0  0  0
    4.3825   -3.4847    4.1754 C   0  0  0  0  0
    7.8219   -2.4197    4.6442 F   0  0  0  0  0
   -1.4124    0.3998   -2.0884 C   0  0  0  0  0
   -1.9816    1.7208   -2.3316 N   0  0  0  0  0
   -1.2212    2.8696   -2.3430 C   0  0  0  0  0
   -0.0161    2.8885   -2.1026 O   0  0  0  0  0
   -1.9126    4.1394   -2.7146 C   0  0  0  0  0
   -1.1282    5.1945   -3.2062 C   0  0  0  0  0
   -1.7132    6.4016   -3.6189 C   0  0  0  0  0
   -3.1080    6.5426   -3.5286 C   0  0  0  0  0
   -3.9097    5.5063   -3.0216 C   0  0  0  0  0
   -3.2985    4.3099   -2.6031 C   0  0  0  0  0
   -5.4111    5.6538   -2.9251 C   0  0  0  0  0
   -6.0669    4.6620   -3.5882 F   0  0  0  0  0
   -5.8543    5.6035   -1.6400 F   0  0  0  0  0
   -5.8778    6.8229   -3.4416 F   0  0  0  0  0
   -0.8734    7.5270   -4.1786 C   0  0  0  0  0
   -1.1359    7.7547   -5.4951 F   0  0  0  0  0
   -1.1012    8.7090   -3.5425 F   0  0  0  0  0
    0.4665    7.3073   -4.0951 F   0  0  0  0  0
   -3.1371   -0.2418   -0.3514 C   0  0  0  0  0
   -3.8845   -1.3949   -0.6610 C   0  0  0  0  0
   -5.2479   -1.4868   -0.3602 C   0  0  0  0  0
   -5.9061   -0.4179    0.2356 C   0  0  0  0  0
   -5.2043    0.7491    0.5141 C   0  0  0  0  0
   -3.8394    0.8374    0.2192 C   0  0  0  0  0
    0.9770    1.0558   -0.6398 H   0  0  0  0  0
    1.0721    1.3987    1.0504 H   0  0  0  0  0
   -1.1849    1.7891    0.3120 H   0  0  0  0  0
   -1.1963    0.4379    1.4242 H   0  0  0  0  0
   -1.2954   -2.0876    0.3531 H   0  0  0  0  0
   -1.2962   -2.1954   -1.4023 H   0  0  0  0  0
    0.9289   -2.6267   -0.5499 H   0  0  0  0  0
    0.9231   -1.2181   -1.5535 H   0  0  0  0  0
    2.2869   -0.6932    0.3477 H   0  0  0  0  0
    1.0654    0.5751    2.9359 H   0  0  0  0  0
    2.6418   -0.1847    2.6959 H   0  0  0  0  0
    1.8537   -0.1994    5.0716 H   0  0  0  0  0
    0.3959   -1.0231    4.5990 H   0  0  0  0  0
    1.8596   -2.6912    5.5019 H   0  0  0  0  0
    1.8291   -4.2315    3.4837 H   0  0  0  0  0
    0.3809   -3.2952    3.7197 H   0  0  0  0  0
    2.6027   -2.6601    1.7166 H   0  0  0  0  0
    0.9989   -3.3324    1.4039 H   0  0  0  0  0
    3.9339   -0.2670    5.1997 H   0  0  0  0  0
    6.3777   -0.3500    5.2494 H   0  0  0  0  0
    6.3212   -4.4255    3.9668 H   0  0  0  0  0
    3.8718   -4.4046    3.9056 H   0  0  0  0  0
   -1.9016   -0.2670   -2.8098 H   0  0  0  0  0
   -0.3541    0.4293   -2.3637 H   0  0  0  0  0
   -2.9517    1.7383   -2.6107 H   0  0  0  0  0
   -0.0463    5.0668   -3.2784 H   0  0  0  0  0
   -3.5721    7.4737   -3.8609 H   0  0  0  0  0
   -3.9248    3.5266   -2.1812 H   0  0  0  0  0
   -3.4231   -2.2604   -1.1283 H   0  0  0  0  0
   -5.7907   -2.4021   -0.5833 H   0  0  0  0  0
   -6.9611   -0.4955    0.4841 H   0  0  0  0  0
   -5.7146    1.5906    0.9760 H   0  0  0  0  0
   -3.3350    1.7697    0.4584 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 57  1  0  0  0
 11 12  1  0  0  0
 11 58  1  0  0  0
 11 59  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 15 16  2  0  0  0
 15 63  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 64  1  0  0  0
 18 65  1  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 20 67  1  0  0  0
 21 22  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 26 27  2  0  0  0
 26 34  1  0  0  0
 27 28  1  0  0  0
 27 70  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 71  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 72  1  0  0  0
 40 41  2  0  0  0
 40 73  1  0  0  0
 41 42  1  0  0  0
 41 74  1  0  0  0
 42 43  2  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301618

>  <PubChem CID>
22293526

>  <Formula>
C33H33F7N2O

>  <Molecular Weight>
606.629000

>  <IUPAC Name>
N-[[4-[4-(4-fluorophenyl)piperidin-1-yl]-1-phenylcyclohexyl]methyl]-3,5-bis(trifluoromethyl)benzamide

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CCC1N2CCC(CC2)C3=CC=C(C=C3)F)(CNC(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CC(CCC1N2CCC(CC2)C3=CC=C(C=C3)F)(CNC(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H33F7N2O/c34-28-8-6-22(7-9-28)23-12-16-42(17-13-23)29-10-14-31(15-11-29,25-4-2-1-3-5-25)21-41-30(43)24-18-26(32(35,36)37)20-27(19-24)33(38,39)40/h1-9,18-20,23,29H,10-17,21H2,(H,41,43)

>  <InChI Key>
ANCCACIMFBJXGH-UHFFFAOYSA-N

